Sitemap
A list of all the posts and pages found on the site. For you robots out there, there is an XML version available for digesting as well.
Pages
Posts
Future Blog Post
Published:
This post will show up by default. To disable scheduling of future posts, edit config.yml and set future: false.
Blog Post number 4
Published:
This is a sample blog post. Lorem ipsum I can’t remember the rest of lorem ipsum and don’t have an internet connection right now. Testing testing testing this blog post. Blog posts are cool.
Blog Post number 3
Published:
This is a sample blog post. Lorem ipsum I can’t remember the rest of lorem ipsum and don’t have an internet connection right now. Testing testing testing this blog post. Blog posts are cool.
Blog Post number 2
Published:
This is a sample blog post. Lorem ipsum I can’t remember the rest of lorem ipsum and don’t have an internet connection right now. Testing testing testing this blog post. Blog posts are cool.
Blog Post number 1
Published:
This is a sample blog post. Lorem ipsum I can’t remember the rest of lorem ipsum and don’t have an internet connection right now. Testing testing testing this blog post. Blog posts are cool.
outreach
Advanced Quantum ESPRESSO school: Hubbard and Koopmans functionals from linear response
Published:
Lecture about my novel code aiida-vibroscopy.
CHARISMA Raman School 2024
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Lecture about first-principles simulations to compute Raman spectra of materials.
African MRS Preconference 2024
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Lecture about first-principles simulations of lattice dynamics and infrared spectra of materials and molecules, as part of the “Introduction to Computational Materials Science Workshop”.
APS March Meeting 2025 (contributed talk)
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Contributed talk. Title: “Hubbard corrections from first-principles made easy via automated and reproducible workflows”.
VISPEC School 2026
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Lecture on vibrational spectroscopy from first-principles.
VISPEC Conference 2026 (invited talk)
Published:
publications
Boosted Solar Light Absorbance in PdS2/PtS2 Vertical Heterostructures for Ultrathin Photovoltaic Devices
Published in ACS Applied Materials & Interfaces, 2021
We investigate new promising 2D materials for optoelectronic properties.
Recommended citation: Bastonero, L., Cicero, G., Palummo, M. and Re Fiorentin, M. ACS Applied Materials & Interfaces 13 (36), 43615-43621 (2021)
Download Paper
Understanding the role of Hubbard corrections in the rhombohedral phase of BaTiO3
Published in Physical Review B, 2023
We understand the role of onsite and intersite Hubbard correction on the properties of BaTiO3.
Recommended citation: G. Gebreyesus, L. Bastonero, M. Kotiuga, N. Marzari, and I. Timrov, Understanding the role of Hubbard corrections in the rhombohedral phase of BaTiO3, Phys. Rev. B 108, 235171 (2023)
Download Paper
Automated all-functional infrared and Raman spectra
Published in npj Computational Materials, 2024
We propose a novel automated approach to compute IR, Raman, phonons, with any DFT functional.
Recommended citation: Bastonero, L., Marzari, N. Automated all-functionals infrared and Raman spectra. npj Comput Mater 10, 55 (2024).
First-principles Hubbard parameters with automated and reproducible workflows
Published in npj Computational Materials, 2025
By computing Hubbard U and V in high-throughput fashion, we unravel the U/V dependency on coordination environment and oxidation state.
Recommended citation: Bastonero, L., Malica, C., Macke, E. et al. First-principles Hubbard parameters with automated and reproducible workflows. npj Comput Mater 11, 183 (2025).
software
aiida-phonopy
Official AiiDA plugin for Phonopy (docs)
aiida-hubbard
Automated code for self-consistent U and V Hubbard parameters (docs) 
aiida-vibroscopy
Automated code for IR, Raman, and phonons (docs)